picarbutrazox_E_CONF144_water

Title:	picarbutrazox_E_CONF144_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401244
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H23N7O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

53
picarbutrazox_E_CONF144_water
O	-4.554290	0.980600	-2.896846
O	2.777849	-0.299948	-0.538318
O	-4.086819	2.468023	-1.257614
N	-2.480848	1.159878	-2.220831
N	-0.282610	0.777823	-1.848508
N	0.317944	-1.983222	2.377619
N	1.956393	-0.880326	0.358392
N	2.066697	-2.506434	3.503920
N	-0.074554	-2.606345	3.477179
N	0.973570	-2.913404	4.135025
C	-5.988538	1.246024	-2.989781
C	-6.435456	0.287100	-4.083692
C	-6.690633	0.905310	-1.683461
C	-6.248012	2.681784	-3.422490
C	-3.754753	1.616726	-2.054110
C	-1.328160	1.540815	-1.545477
C	0.892133	1.031871	-1.290142
C	2.536787	-1.320148	1.404182
C	3.986794	-1.251403	1.690375
C	2.021371	0.114423	-1.670957
C	-1.242963	2.605582	-0.650630
C	1.658620	-1.925851	2.397398
C	1.087307	2.076641	-0.398347
C	-0.007515	2.862659	-0.082102
C	4.727717	-2.424147	1.803230
C	4.615941	-0.018379	1.838466
C	6.089627	-2.363149	2.058250
C	5.976260	0.037309	2.103518
C	6.715006	-1.133363	2.210797
C	-0.660233	-1.468691	1.439576
H	-5.929971	0.495156	-5.027903
H	-7.506828	0.393170	-4.249136
H	-6.241417	-0.750719	-3.809237
H	-6.462163	1.603056	-0.881443
H	-7.767965	0.936335	-1.845489
H	-6.438044	-0.102413	-1.351676
H	-5.675125	2.934055	-4.315564
H	-6.020862	3.409059	-2.646566
H	-7.304032	2.788675	-3.670061
H	-2.341561	0.409845	-2.884401
H	1.633967	-0.751204	-2.212211
H	2.741396	0.623853	-2.312912
H	-2.092967	3.219055	-0.405463
H	2.058465	2.269538	0.037060
H	0.096123	3.687431	0.610520
H	4.243321	-3.384598	1.684104
H	4.044291	0.897742	1.761244
H	6.660800	-3.278226	2.140160
H	6.459632	0.997478	2.225573
H	7.776793	-1.087209	2.413905
H	-1.643365	-1.695430	1.838401
H	-0.552821	-0.392307	1.334802
H	-0.546017	-1.939692	0.468653

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C15	1.324432
O1	C11	1.461559
O2	C20	1.423669
O2	N7	1.347486
O3	C15	1.212180
N4	C15	1.363576
N4	C16	1.389210
N4	H40	1.011076
N5	C16	1.329345
N5	C17	1.325268
N6	N9	1.323393
N6	C22	1.342049
N6	C30	1.449654
N7	C18	1.274354
N8	N10	1.326214
N8	C22	1.314532
N9	N10	1.274994
C11	C14	1.521831
C11	C12	1.521812
C11	C13	1.521675
C12	H31	1.091026
C12	H32	1.089248
C12	H33	1.090892
C13	H35	1.089890
C13	H36	1.090591
C13	H34	1.087327
C14	H39	1.089906
C14	H38	1.087467
C14	H37	1.090606
C16	C21	1.393463
C17	C20	1.503965
C17	C23	1.387420
C18	C19	1.479579
C18	C22	1.457577
C19	C25	1.391773
C19	C26	1.392158
C20	H41	1.091947
C20	H42	1.090899
C21	H43	1.076551
C21	C24	1.384068
C23	H44	1.081636
C23	C24	1.384366
C24	H45	1.081996
C25	H46	1.082265
C25	C27	1.386923
C26	C28	1.387019
C26	H47	1.082601
C27	H48	1.081810
C27	C29	1.388072
C28	H49	1.081883
C28	C29	1.388426
C29	H50	1.082023
C30	H52	1.086792
C30	H53	1.085163
C30	H51	1.084906

Solvation input


CPCM Dielectric	-0.04712796Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1384.99650050	Eh
Nuclear Repulsion	2792.57162456	Eh
Electronic Energy	-4177.56812506	Eh
One Electron Energy	-7434.43454499	Eh
Two Electron Energy	3256.86641993	Eh
Potential Energy	-2764.22760761	Eh
Kinetic Energy	1379.23110711	Eh
Virial Ratio	2.00418015
Dispersion correction	-0.025977291	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.25880	28.81313	-0.44567
y	10.70793	-9.30600	1.40193
z	-20.10216	16.92132	-3.18084
μ [Debye]			8.90782

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.9965005	Eh
Final Single Point Energy	-1385.02247779
CPCM Dielectric	-0.04712796	Eh
Nuclear Repulsion	2792.57162456	Eh
Dispersion correction	-0.025977291	Eh

Report data

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